lamm-mit/dft

DFT Skill

Submit and monitor density functional theory (DFT) calculations on the Artemis HPC cluster via the SLURM scheduler. Uses the DREAMS framework for structured DFT workflows (paper).

Status: IN DEVELOPMENT

Prerequisites

• Access to Artemis HPC cluster (SLURM scheduler)
• Quantum Espresso installed on the cluster
• DREAMS framework configured (see references/dreams_integration.md)
• SSH key or credentials for job submission from a login node

Scripts

dft_submit.py — Submit a relaxation/SCF job

python3 {baseDir}/scripts/dft_submit.py \
  --structure path/to/structure.cif \
  --calc-type relax \
  --format json

dft_status.py — Poll job status

python3 {baseDir}/scripts/dft_status.py \
  --job-id 12345 \
  --format json

dft_retrieve.py — Retrieve and parse completed results

python3 {baseDir}/scripts/dft_retrieve.py \
  --job-id 12345 \
  --format json

Parameters

| Parameter | Script | Description | |-----------|--------|-------------| | --structure | submit | Path to CIF or POSCAR file | | --calc-type | submit | relax | scf | vc-relax | bands | | --job-id | status, retrieve | SLURM job ID | | --mp-id | submit | Materials Project ID (fetches structure automatically) | | --format | all | summary | json | | --dry-run | submit | Print SLURM script without submitting | | --queue | submit | SLURM partition: venkvis-cpu (default), venkvis-largemem, venkvis-a100, venkvis-h100, debug |

Output (JSON)

Submit

{"job_id": "12345", "calc_type": "relax", "structure": "LaH10", "status": "PENDING", "submit_time": "..."}

Status

{"job_id": "12345", "status": "RUNNING", "elapsed": "00:45:12", "node": "artemis-gpu-01"}

Retrieve

{"job_id": "12345", "status": "COMPLETED", "total_energy_eV": -142.38, "forces_converged": true, "relaxed_structure_cif": "...", "band_gap_eV": 0.0}

Scheduler: SLURM (sbatch), NOT PBS

Safety

• Never submit jobs from inside a compute node
• Never auto-generate input files without user confirmation
• Always validate structure file exists before submission